TY  - JOUR
AU  - Oljačić, Slavica
AU  - Križman, Mitja
AU  - Popović-Nikolić, Marija
AU  - Vovk, Irena
AU  - Nikolić, Katarina
AU  - Agbaba, Danica
PY  - 2024
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5629
AB  - Background and Purpose: The ligands of the imidazoline and α-adrenergic receptors are mainly imidazoline and guanidine derivatives, known as centrally-acting antihypertensives and compounds with potential use in various neurological disorders. The extent of their ionisation has a major influence on their behaviour in the different analytical systems. The main objective of this work was to compare the mechanism of chromatographic retention and electrophoretic mobility under acidic, neutral and basic conditions. Experimental Approach: Multiple Linear Regression and Partial Least Squares Regression were applied for the QSRR (quantitative structure-retention relationship) and QSMR (quantitative structure-mobility relationship) modelling and to select the most important molecular parameters describing the chromatographic and electrophoretic behaviour of the investigated compounds. Key Results: The most important molecular descriptors, such as the chemical composition of the compounds, lipophilicity, polarizability and molecular branching, in the selected QSRR models showed that an important insight into the retention behaviour can be derived from the 0D-, 1D- and 2D-descriptors. The electrophoretic mobility could be explained by 2D- and 3D-descriptors, which provide information on the molecular mass, size and complexity, as well as on the influence of charge transfer and electronic properties on the migration behaviour. Conclusion: All created QSRR/QSMR models met the stringent validation criteria and showed high potential in describing the chromatographic and electrophoretic behaviour of investigated compounds.
PB  - International Association of Physical Chemists
T2  - ADMET and DMPK
T1  - Modelling of chromatographic and electrophoretic behaviour of imidazoline and alpha adrenergic receptors ligands under different acid-base conditions
DO  - 10.5599/admet.2278
ER  - 

@article{
author = "Oljačić, Slavica and Križman, Mitja and Popović-Nikolić, Marija and Vovk, Irena and Nikolić, Katarina and Agbaba, Danica",
year = "2024",
abstract = "Background and Purpose: The ligands of the imidazoline and α-adrenergic receptors are mainly imidazoline and guanidine derivatives, known as centrally-acting antihypertensives and compounds with potential use in various neurological disorders. The extent of their ionisation has a major influence on their behaviour in the different analytical systems. The main objective of this work was to compare the mechanism of chromatographic retention and electrophoretic mobility under acidic, neutral and basic conditions. Experimental Approach: Multiple Linear Regression and Partial Least Squares Regression were applied for the QSRR (quantitative structure-retention relationship) and QSMR (quantitative structure-mobility relationship) modelling and to select the most important molecular parameters describing the chromatographic and electrophoretic behaviour of the investigated compounds. Key Results: The most important molecular descriptors, such as the chemical composition of the compounds, lipophilicity, polarizability and molecular branching, in the selected QSRR models showed that an important insight into the retention behaviour can be derived from the 0D-, 1D- and 2D-descriptors. The electrophoretic mobility could be explained by 2D- and 3D-descriptors, which provide information on the molecular mass, size and complexity, as well as on the influence of charge transfer and electronic properties on the migration behaviour. Conclusion: All created QSRR/QSMR models met the stringent validation criteria and showed high potential in describing the chromatographic and electrophoretic behaviour of investigated compounds.",
publisher = "International Association of Physical Chemists",
journal = "ADMET and DMPK",
title = "Modelling of chromatographic and electrophoretic behaviour of imidazoline and alpha adrenergic receptors ligands under different acid-base conditions",
doi = "10.5599/admet.2278"
}

Oljačić, S., Križman, M., Popović-Nikolić, M., Vovk, I., Nikolić, K.,& Agbaba, D.. (2024). Modelling of chromatographic and electrophoretic behaviour of imidazoline and alpha adrenergic receptors ligands under different acid-base conditions. in ADMET and DMPK
International Association of Physical Chemists..
https://doi.org/10.5599/admet.2278

Oljačić S, Križman M, Popović-Nikolić M, Vovk I, Nikolić K, Agbaba D. Modelling of chromatographic and electrophoretic behaviour of imidazoline and alpha adrenergic receptors ligands under different acid-base conditions. in ADMET and DMPK. 2024;.
doi:10.5599/admet.2278 .

Oljačić, Slavica, Križman, Mitja, Popović-Nikolić, Marija, Vovk, Irena, Nikolić, Katarina, Agbaba, Danica, "Modelling of chromatographic and electrophoretic behaviour of imidazoline and alpha adrenergic receptors ligands under different acid-base conditions" in ADMET and DMPK (2024),
https://doi.org/10.5599/admet.2278 . .